| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170083
Max Phase: Preclinical
Molecular Formula: C21H21NO6
Molecular Weight: 383.40
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCC(O)CC4)cc3)oc12
Standard InChI: InChI=1S/C21H21NO6/c1-27-20-17(26)10-15(24)19-16(25)11-18(28-21(19)20)12-2-4-13(5-3-12)22-8-6-14(23)7-9-22/h2-5,10-11,14,23-24,26H,6-9H2,1H3
Standard InChI Key: CZERHHZGNZEZIG-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 8 245 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 383.40 | Molecular Weight (Monoisotopic): 383.1369 | AlogP: 2.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.10 | CX Basic pKa: 4.06 | CX LogP: 2.28 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: 0.80 |
References
| 1. Tian Y, Liu K, Liu R, Qiu Z, Xu Y, Wei W, Xu X, Wang J, Ding H, Li Z, Bian J.. (2022) Discovery of Potent Small-Molecule USP8 Inhibitors for the Treatment of Breast Cancer through Regulating ERα Expression., 65 (13.0): [PMID:35786929] [10.1021/acs.jmedchem.2c00013] |
Source
Source(1):